USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 77 hydrogens (6 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.052 X(o=-0.052,f=-0.3) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -154:sc= -0.269 (180deg=-1.29!) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 0.000 0.000 0.000 1.00 0.00 N HETATM 2 CA PCA A 1 1.451 0.000 0.000 1.00 0.00 C HETATM 3 CB PCA A 1 1.847 0.439 1.422 1.00 0.00 C HETATM 4 CG PCA A 1 0.594 0.142 2.257 1.00 0.00 C HETATM 5 CD PCA A 1 -0.515 0.073 1.224 1.00 0.00 C HETATM 6 OE PCA A 1 -1.708 0.172 1.501 1.00 0.00 O HETATM 7 C PCA A 1 2.010 -1.383 -0.350 1.00 0.00 C HETATM 8 O PCA A 1 1.245 -2.337 -0.477 1.00 0.00 O HETATM 0 H2 PCA A 1 -0.347 0.950 0.241 1.00 0.00 H new HETATM 0 HA PCA A 1 1.862 0.671 -0.755 1.00 0.00 H new HETATM 0 HB2 PCA A 1 2.712 -0.116 1.786 1.00 0.00 H new HETATM 0 HB3 PCA A 1 2.109 1.496 1.456 1.00 0.00 H new HETATM 0 HG2 PCA A 1 0.690 -0.795 2.805 1.00 0.00 H new HETATM 0 HG3 PCA A 1 0.408 0.924 2.993 1.00 0.00 H new ATOM 15 N PRO A 2 3.359 -1.450 -0.516 1.00 0.00 N ATOM 16 CA PRO A 2 4.009 -2.701 -0.867 1.00 0.00 C ATOM 17 C PRO A 2 4.075 -3.641 0.339 1.00 0.00 C ATOM 18 O PRO A 2 4.598 -4.750 0.237 1.00 0.00 O ATOM 19 CB PRO A 2 5.381 -2.300 -1.384 1.00 0.00 C ATOM 20 CG PRO A 2 5.623 -0.889 -0.872 1.00 0.00 C ATOM 21 CD PRO A 2 4.296 -0.340 -0.373 1.00 0.00 C ATOM 0 HA PRO A 2 3.462 -3.262 -1.624 1.00 0.00 H new ATOM 0 HB2 PRO A 2 6.150 -2.984 -1.023 1.00 0.00 H new ATOM 0 HB3 PRO A 2 5.412 -2.331 -2.473 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.360 -0.896 -0.069 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.023 -0.258 -1.666 1.00 0.00 H new ATOM 0 HD2 PRO A 2 4.368 -0.013 0.664 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.979 0.523 -0.958 1.00 0.00 H new ATOM 29 N ASP A 3 3.538 -3.163 1.452 1.00 0.00 N ATOM 30 CA ASP A 3 3.530 -3.947 2.675 1.00 0.00 C ATOM 31 C ASP A 3 2.562 -5.121 2.517 1.00 0.00 C ATOM 32 O ASP A 3 1.516 -4.987 1.883 1.00 0.00 O ATOM 33 CB ASP A 3 3.063 -3.107 3.865 1.00 0.00 C ATOM 34 CG ASP A 3 3.975 -3.161 5.093 1.00 0.00 C ATOM 35 OD1 ASP A 3 5.049 -3.779 5.063 1.00 0.00 O ATOM 36 OD2 ASP A 3 3.536 -2.526 6.126 1.00 0.00 O ATOM 0 H ASP A 3 3.105 -2.243 1.532 1.00 0.00 H new ATOM 0 HA ASP A 3 4.546 -4.297 2.857 1.00 0.00 H new ATOM 0 HB2 ASP A 3 2.972 -2.069 3.544 1.00 0.00 H new ATOM 0 HB3 ASP A 3 2.067 -3.439 4.156 1.00 0.00 H new ATOM 42 N PRO A 4 2.955 -6.276 3.120 1.00 0.00 N ATOM 43 CA PRO A 4 2.134 -7.472 3.052 1.00 0.00 C ATOM 44 C PRO A 4 0.922 -7.359 3.980 1.00 0.00 C ATOM 45 O PRO A 4 -0.119 -7.963 3.724 1.00 0.00 O ATOM 46 CB PRO A 4 3.066 -8.611 3.429 1.00 0.00 C ATOM 47 CG PRO A 4 4.244 -7.967 4.142 1.00 0.00 C ATOM 48 CD PRO A 4 4.186 -6.471 3.879 1.00 0.00 C ATOM 0 HA PRO A 4 1.709 -7.634 2.062 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.563 -9.329 4.076 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.395 -9.155 2.544 1.00 0.00 H new ATOM 0 HG2 PRO A 4 4.199 -8.169 5.212 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.184 -8.382 3.779 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.171 -5.905 4.811 1.00 0.00 H new ATOM 0 HD3 PRO A 4 5.056 -6.134 3.316 1.00 0.00 H new ATOM 56 N ASN A 5 1.098 -6.582 5.038 1.00 0.00 N ATOM 57 CA ASN A 5 0.032 -6.382 6.005 1.00 0.00 C ATOM 58 C ASN A 5 -1.078 -5.543 5.368 1.00 0.00 C ATOM 59 O ASN A 5 -2.255 -5.884 5.473 1.00 0.00 O ATOM 60 CB ASN A 5 0.541 -5.634 7.239 1.00 0.00 C ATOM 61 CG ASN A 5 -0.141 -6.144 8.510 1.00 0.00 C ATOM 62 OD1 ASN A 5 -0.242 -7.335 8.755 1.00 0.00 O ATOM 63 ND2 ASN A 5 -0.602 -5.180 9.301 1.00 0.00 N ATOM 0 H ASN A 5 1.963 -6.083 5.247 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.339 -7.362 6.305 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.620 -5.760 7.326 1.00 0.00 H new ATOM 0 HB3 ASN A 5 0.353 -4.566 7.125 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.074 -5.418 10.173 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.484 -4.202 9.036 1.00 0.00 H new ATOM 70 N ALA A 6 -0.663 -4.463 4.722 1.00 0.00 N ATOM 71 CA ALA A 6 -1.608 -3.574 4.068 1.00 0.00 C ATOM 72 C ALA A 6 -2.103 -4.224 2.775 1.00 0.00 C ATOM 73 O ALA A 6 -3.175 -3.883 2.276 1.00 0.00 O ATOM 74 CB ALA A 6 -0.945 -2.217 3.822 1.00 0.00 C ATOM 0 H ALA A 6 0.314 -4.184 4.638 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.477 -3.403 4.704 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.653 -1.550 3.331 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.638 -1.784 4.774 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.070 -2.349 3.185 1.00 0.00 H new ATOM 80 N PHE A 7 -1.300 -5.148 2.270 1.00 0.00 N ATOM 81 CA PHE A 7 -1.643 -5.849 1.044 1.00 0.00 C ATOM 82 C PHE A 7 -2.889 -6.716 1.239 1.00 0.00 C ATOM 83 O PHE A 7 -3.617 -6.987 0.285 1.00 0.00 O ATOM 84 CB PHE A 7 -0.457 -6.752 0.698 1.00 0.00 C ATOM 85 CG PHE A 7 -0.753 -7.773 -0.403 1.00 0.00 C ATOM 86 CD1 PHE A 7 -0.539 -7.448 -1.706 1.00 0.00 C ATOM 87 CD2 PHE A 7 -1.229 -9.004 -0.078 1.00 0.00 C ATOM 88 CE1 PHE A 7 -0.813 -8.396 -2.728 1.00 0.00 C ATOM 89 CE2 PHE A 7 -1.504 -9.952 -1.100 1.00 0.00 C ATOM 90 CZ PHE A 7 -1.290 -9.627 -2.403 1.00 0.00 C ATOM 0 H PHE A 7 -0.412 -5.428 2.687 1.00 0.00 H new ATOM 0 HA PHE A 7 -1.853 -5.131 0.251 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.382 -6.130 0.386 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.143 -7.283 1.597 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -0.161 -6.470 -1.964 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.398 -9.262 0.957 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.642 -8.139 -3.763 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.883 -10.930 -0.842 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.499 -10.347 -3.180 1.00 0.00 H new ATOM 100 N TYR A 8 -3.096 -7.128 2.481 1.00 0.00 N ATOM 101 CA TYR A 8 -4.241 -7.959 2.814 1.00 0.00 C ATOM 102 C TYR A 8 -5.528 -7.133 2.839 1.00 0.00 C ATOM 103 O TYR A 8 -6.616 -7.665 2.621 1.00 0.00 O ATOM 104 CB TYR A 8 -3.972 -8.506 4.217 1.00 0.00 C ATOM 105 CG TYR A 8 -4.595 -9.878 4.480 1.00 0.00 C ATOM 106 CD1 TYR A 8 -5.914 -9.974 4.872 1.00 0.00 C ATOM 107 CD2 TYR A 8 -3.837 -11.021 4.324 1.00 0.00 C ATOM 108 CE1 TYR A 8 -6.500 -11.265 5.120 1.00 0.00 C ATOM 109 CE2 TYR A 8 -4.423 -12.313 4.572 1.00 0.00 C ATOM 110 CZ TYR A 8 -5.726 -12.371 4.957 1.00 0.00 C ATOM 111 OH TYR A 8 -6.280 -13.591 5.191 1.00 0.00 O ATOM 0 H TYR A 8 -2.490 -6.902 3.270 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.369 -8.750 2.075 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.895 -8.572 4.370 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.355 -7.798 4.952 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.507 -9.080 4.993 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.805 -10.946 4.016 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.531 -11.353 5.429 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.841 -13.215 4.455 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.611 -14.290 5.034 1.00 0.00 H new ATOM 121 N GLY A 9 -5.363 -5.846 3.108 1.00 0.00 N ATOM 122 CA GLY A 9 -6.499 -4.942 3.164 1.00 0.00 C ATOM 123 C GLY A 9 -7.011 -4.616 1.760 1.00 0.00 C ATOM 124 O GLY A 9 -8.157 -4.202 1.594 1.00 0.00 O ATOM 0 H GLY A 9 -4.460 -5.408 3.289 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.299 -5.394 3.751 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.211 -4.022 3.673 1.00 0.00 H new ATOM 128 N LEU A 10 -6.136 -4.814 0.785 1.00 0.00 N ATOM 129 CA LEU A 10 -6.485 -4.546 -0.600 1.00 0.00 C ATOM 130 C LEU A 10 -7.683 -5.412 -0.996 1.00 0.00 C ATOM 131 O LEU A 10 -8.411 -5.080 -1.930 1.00 0.00 O ATOM 132 CB LEU A 10 -5.266 -4.732 -1.505 1.00 0.00 C ATOM 133 CG LEU A 10 -5.362 -4.102 -2.896 1.00 0.00 C ATOM 134 CD1 LEU A 10 -4.004 -3.558 -3.346 1.00 0.00 C ATOM 135 CD2 LEU A 10 -5.946 -5.091 -3.907 1.00 0.00 C ATOM 0 H LEU A 10 -5.186 -5.157 0.927 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.788 -3.506 -0.722 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.395 -4.316 -0.999 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.086 -5.800 -1.623 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.047 -3.256 -2.841 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.100 -3.116 -4.338 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.664 -2.799 -2.641 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.279 -4.372 -3.380 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.003 -4.618 -4.887 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.306 -5.972 -3.966 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.945 -5.389 -3.589 1.00 0.00 H new ATOM 147 N MET A 11 -7.851 -6.504 -0.265 1.00 0.00 N ATOM 148 CA MET A 11 -8.948 -7.420 -0.528 1.00 0.00 C ATOM 149 C MET A 11 -10.230 -6.952 0.162 1.00 0.00 C ATOM 150 O MET A 11 -10.268 -6.818 1.384 1.00 0.00 O ATOM 151 CB MET A 11 -8.578 -8.817 -0.027 1.00 0.00 C ATOM 152 CG MET A 11 -8.817 -9.870 -1.112 1.00 0.00 C ATOM 153 SD MET A 11 -10.562 -9.998 -1.464 1.00 0.00 S ATOM 154 CE MET A 11 -11.153 -10.601 0.108 1.00 0.00 C ATOM 0 H MET A 11 -7.246 -6.775 0.510 1.00 0.00 H new ATOM 0 HA MET A 11 -9.126 -7.446 -1.603 1.00 0.00 H new ATOM 0 HB2 MET A 11 -7.531 -8.833 0.276 1.00 0.00 H new ATOM 0 HB3 MET A 11 -9.169 -9.059 0.856 1.00 0.00 H new ATOM 0 HG2 MET A 11 -8.274 -9.601 -2.018 1.00 0.00 H new ATOM 0 HG3 MET A 11 -8.432 -10.836 -0.784 1.00 0.00 H new ATOM 0 HE1 MET A 11 -12.077 -11.160 -0.041 1.00 0.00 H new ATOM 0 HE2 MET A 11 -10.402 -11.253 0.553 1.00 0.00 H new ATOM 0 HE3 MET A 11 -11.342 -9.758 0.773 1.00 0.00 H new TER 164 MET A 11